2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

C28H22ClN3O3S — CID 154957186

IUPAC2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESNC(Cc1ccc(-c2csc3c(OCc4ccc(Cl)cc4-c4ccccc4)ncnc23)cc1)C(=O)O
InChIInChI=1S/C28H22ClN3O3S/c29-21-11-10-20(22(13-21)18-4-2-1-3-5-18)14-35-27-26-25(31-16-32-27)23(15-36-26)19-8-6-17(7-9-19)12-24(30)28(33)34/h1-11,13,15-16,24H,12,14,30H2,(H,33,34)
InChIKeyPTUAHJVQRAIWCW-UHFFFAOYSA-N
MW516.02 g/mol
LogP6.21
Rot. Bonds8

About 2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (PubChem CID 154957186) has the molecular formula C28H22ClN3O3S and a molecular weight of 516.02 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
PubChem CID154957186
Molecular FormulaC28H22ClN3O3S
Molecular Weight516.02 g/mol
Exact Mass515.11
IUPAC Name2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESNC(Cc1ccc(-c2csc3c(OCc4ccc(Cl)cc4-c4ccccc4)ncnc23)cc1)C(=O)O
InChIInChI=1S/C28H22ClN3O3S/c29-21-11-10-20(22(13-21)18-4-2-1-3-5-18)14-35-27-26-25(31-16-32-27)23(15-36-26)19-8-6-17(7-9-19)12-24(30)28(33)34/h1-11,13,15-16,24H,12,14,30H2,(H,33,34)
InChIKeyPTUAHJVQRAIWCW-UHFFFAOYSA-N
XLogP6.21
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
CID 154957017
2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 154957120
2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 154957190
(2S)-2-amino-3-[4-[4-[[(1R)-1-naphthalen-2-ylethyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
CID 142534243
3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropanoic acid
CID 90199267
2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 154957196
2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
CID 154957195
2-amino-3-[4-[2-amino-4-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
CID 154957198
(2S)-2-amino-3-[4-[2-amino-4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
CID 142534302
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 19094367
(2S)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 70052884
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid;hydrochloride
CID 70052889

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (CID 154957186) is 2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is NC(Cc1ccc(-c2csc3c(OCc4ccc(Cl)cc4-c4ccccc4)ncnc23)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The InChIKey is PTUAHJVQRAIWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O3S/c29-21-11-10-20(22(13-21)18-4-2-1-3-5-18)14-35-27-26-25(31-16-32-27)23(15-36-26)19-8-6-17(7-9-19)12-24(30)28(33)34/h1-11,13,15-16,24H,12,14,30H2,(H,33,34).
What are the key properties of 2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid has a molecular weight of 516.02 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-[(4-chloro-2-phenylphenyl)methoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is sourced from PubChem (CID 154957186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).